We explore the binding sites for mAbs to the alpha I domain of the integrin alphaLbeta2 that can competitively inhibit, allosterically inhibit, or activate binding to the ligand ICAM-1. Ten mAbs, some of them clinically important, were mapped to species-specific residues. The results are interpreted with independent structures of the alphaL I domain determined in seven different crystal lattice...

aromatase inhibitors (ais) as effective candidates have been used in the treatment of hormone-dependent breast cancer. in this study, we have proposed 300 structures as potential ais and filtered them by lipinski’s rule of five using druglito software. subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their gibbs free energy changes and also...

Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

Aim. The idea of the study was to compare and generalize RCSB Protein Data Bank ChEMBL data in order establish structural biological relationship experimentaly proved effectors FtsZ with binding sites. Methods. Literature database search. Comparison protein ligand structures. structure modeling, MD, superimposition, etc. Results. experimental protein-ligand complexes structures bacterial were r...

Neutral bidentate N-O type complexe of VO(II) has been synthesized through condensation of Dpenicillamine,(D-H2Pen), with Bis(acetylacetonate)- oxovanadium(IV),[VO(acac)2], at neutralmedium . The established schiff base(NO type) complex was characterized on the basis of IR andmass spectroscopy techniques.Besides,D-H2Pen binding behavior to[VO(acac)2] has been studiedin thermodynamic viewpoint u...

The anaerobic bacterium Chrysiogenes arsenatis respires using the oxyanion arsenate (AsO43–) as terminal electron acceptor, where it is reduced to arsenite (AsO33–) while concomitantly oxidizing various organic (e.g., acetate) donors. This respiratory activity catalyzed in periplasm of by enzyme reductase (Arr), with expression controlled a sensor histidine kinase (ArrS) and periplasmic-binding...

The interaction of human serum albumin with Ethyl 2-[2-(dimethylamino)-4-(4-nitrophenyl)- 1,3-thiazole-5-yl]-2-oxoacetate was investigated by using isothermal titration UV-visible spectrophotometry in tris-buffer, pH 7.4. According to these results, it was found that there are a set of 4 binding sites for this ligand on HSA with positive cooperativity in the binding process. This thiazole deriv...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Drug binding to HSA is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. In this study, isothermal titration calorimetry and molecular dynamics simulation of HSA and its complex with indometacin (IM) were performed to investigate thermodynamics parameters and th...

Glycyrrhizin(GL), is a triterpenoid saponin found in glychyrrhiza glabra (liquorice). This compound is a frequently used and very effective drug for the treatment of various malignancies. This study was designed to examine the interactions of glycyrrhizin with calf thymus DNA in aqueous solution at physiological conditions. FTIR spectroscopic method was used to determine the ligand binding mode...

Background: Androgen receptor (AR) plays a critical role in prostate cancer and male sexual differentiation.Mechanisms by which AR acts and regulations of AR nucleocytoplasmic shuttling are not understood well. Materials and Methods: Degenerate PCR and RACE Cloning of AR Gene; Phylogenetic Analysis and Molecular Modeling;Real-time Fluorescent Quantitative RT-PCR; Northern Blot Hybridization;In ...